Information card for entry 7056747

Structure parameters

• Formula: C13 H13 Br4 N O3
• Calculated formula: C13 H13 Br4 N O3
• Title of publication: Nucleophile and Base Differentiation of Pyridine in Reaction with Tetrahalocatechols and the Formation of Manganese(III)-Catecholate and Pyridinium-Catecholate Complexes for the in situ Generation of Hydrogen Peroxide from Dioxygen
• Authors of publication: Bakewell, Nicholas Owen; Thavarajah, Rumintha; Motevalli, Majid; Sheriff, Tippu S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2017
• a: 8.353 ± 0.005 Å
• b: 14.954 ± 0.008 Å
• c: 13.404 ± 0.007 Å
• α: 90°
• β: 95.134 ± 0.014°
• γ: 90°
• Cell volume: 1667.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No